(4aS,8aR)-6-[2-(3-methoxyphenyl)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 593780
• 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)Cc3cc(OC)ccc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H29N3O3/c1-21-9-11-23-18-8-10-22(14-16(18)6-7-19(23)24)20(25)13-15-4-3-5-17(12-15)26-2/h3-5,12,16,18,21H,6-11,13-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: VNMPMRVCQHTGBZ-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.926123
• LogD (pH = 7.4): -1.8747848
• Log P: 0.25459424
• 摩尔折射率: 100.5312 cm^3
• 极化性: 39.27318 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.77
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6