3-methoxy-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 384330
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)CCOC
• Canonical SMILES: COCCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2
• InChI: InChI=1S/C23H29N3O3/c1-28-14-8-20(27)26-21-18-6-2-3-7-19(18)23(9-12-24-13-10-23)22(21)29-16-17-5-4-11-25-15-17/h2-7,11,15,21-22,24H,8-10,12-14,16H2,1H3,(H,26,27)/t21-,22+/m1/s1
• InChIKey: JHONJGLFWOFOEP-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: 3-methoxy-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: 3-methoxy-N-[(2R*,3R*)-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.165494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0762744
• LogD (pH = 7.4): -1.31688
• Log P: 1.2030293
• 摩尔折射率: 111.3771 cm^3
• 极化性: 43.771584 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.56
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 7