N-[(2R,3R)-1'-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 553791
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)NC(=O)CC)OCc2cnccc2)CC1
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C28H33N3O5/c1-3-23(32)30-24-21-8-4-5-9-22(21)28(26(24)36-18-20-7-6-12-29-17-20)10-13-31(14-11-28)27(33)25-19(2)34-15-16-35-25/h4-9,12,17,24,26H,3,10-11,13-16,18H2,1-2H3,(H,30,32)/t24-,26+/m1/s1
• InChIKey: NVHNMUZQGUEHQO-RSXGOPAZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-1'-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.934964
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1641605
• LogD (pH = 7.4): 1.2234818
• Log P: 1.2243083
• 摩尔折射率: 136.3624 cm^3
• 极化性: 52.39874 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.52
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 5