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

• ChemBase编号: 378381
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2
• InChI: InChI=1S/C23H29N3O2/c1-16(2)22(27)26-20-18-7-3-4-8-19(18)23(9-12-24-13-10-23)21(20)28-15-17-6-5-11-25-14-17/h3-8,11,14,16,20-21,24H,9-10,12-13,15H2,1-2H3,(H,26,27)/t20-,21+/m1/s1
• InChIKey: BLTUPQZFUKOGML-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: 2-methyl-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: 2-methyl-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: 13.23629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8956438
• LogD (pH = 7.4): -0.13625309
• Log P: 2.3836603
• 摩尔折射率: 109.4257 cm^3
• 极化性: 43.08415 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -3.19
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5