(4aS,8aR)-6-[2-(benzyloxy)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 314993
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)COCc3ccccc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)COCc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-21-10-12-23-18-9-11-22(13-17(18)7-8-19(23)24)20(25)15-26-14-16-5-3-2-4-6-16/h2-6,17-18,21H,7-15H2,1H3/t17-,18+/m0/s1
• InChIKey: PYBOLJYLLZGBPD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(benzyloxy)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(benzyloxy)acetyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(benzyloxy)acetyl]-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 19.804434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0524397
• LogD (pH = 7.4): -2.0011017
• Log P: 0.12827727
• 摩尔折射率: 100.4121 cm^3
• 极化性: 39.287365 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.13
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7