(4aS,8aR)-6-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 816426
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)(CC1)Cn1cncc1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C19H29N5O2/c1-20-7-11-24-16-4-9-23(12-15(16)2-3-17(24)25)18(26)19(5-6-19)13-22-10-8-21-14-22/h8,10,14-16,20H,2-7,9,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: LLGDJZKNDJSNQL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]carbonyl}-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): -4.4826713
• LogD (pH = 7.4): -2.9670265
• Log P: -0.770006
• 摩尔折射率: 98.6692 cm^3
• 极化性: 38.382477 Å^3
• 极化表面积: 70.47 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: -0.63
• LOG S: -2.59
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6