1-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 851378
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: C1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)(CC1)C(=O)N
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C16H26N4O3/c1-18-7-9-20-12-4-8-19(10-11(12)2-3-13(20)21)15(23)16(5-6-16)14(17)22/h11-12,18H,2-10H2,1H3,(H2,17,22)/t11-,12+/m0/s1
• InChIKey: FBDVNTOZZYSVMS-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(4aS*,8aR*)-1-[2-(methylamino)ethyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.876625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8822308
• LogD (pH = 7.4): -3.8308926
• Log P: -1.7015138
• 摩尔折射率: 84.7857 cm^3
• 极化性: 33.21812 Å^3
• 极化表面积: 95.74 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: 2
• Log P: -1.98
• LOG S: -1.17
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5