1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridine-2-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 832592
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: C1(C(=O)N2C[C@H]3[C@@](CC2)(CCNC3)O)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C13H21N3O3/c14-10(17)12(1-2-12)11(18)16-6-4-13(19)3-5-15-7-9(13)8-16/h9,15,19H,1-8H2,(H2,14,17)/t9-,13-/m0/s1
• InChIKey: NSXCKXLQMGUXAI-ZANVPECISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridine-2-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridine-2-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(4aS*,8aS*)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.379697
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.2904353
• LogD (pH = 7.4): -4.2835903
• Log P: -2.10269
• 摩尔折射率: 68.6256 cm^3
• 极化性: 27.111113 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -2.28
• LOG S: -0.51
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2