1-[(4aS,8aR)-6-cyclopropanecarbonyl-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 449942
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: [C@@]12([C@H](N(C(=O)CCc3ccncc3)CCC2)CCN(C(=O)C2CC2)C1)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)C(=O)C1CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C21H29N3O3/c25-15-21-9-1-12-24(19(26)5-2-16-6-10-22-11-7-16)18(21)8-13-23(14-21)20(27)17-3-4-17/h6-7,10-11,17-18,25H,1-5,8-9,12-15H2/t18-,21-/m1/s1
• InChIKey: GJPKHTGCABAXGE-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-6-cyclopropanecarbonyl-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-6-cyclopropanecarbonyl-4a-(hydroxymethyl)-hexahydro-2H-1,6-naphthyridin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: [(4aS*,8aR*)-6-(cyclopropylcarbonyl)-1-[3-(4-pyridinyl)propanoyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.02199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.057168968
• LogD (pH = 7.4): 0.17199531
• Log P: 0.17373632
• 摩尔折射率: 101.9502 cm^3
• 极化性: 39.757587 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 0.39
• LOG S: -0.94
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5