(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[2-(pyridin-2-ylsulfanyl)acetyl]-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 758915
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C(=O)CSc1ncccc1)C2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O)CSc1ccccn1
• InChI: InChI=1S/C18H26N4O3S/c1-20(2)17(24)22-10-7-18(25)6-9-21(11-14(18)12-22)16(23)13-26-15-5-3-4-8-19-15/h3-5,8,14,25H,6-7,9-13H2,1-2H3/t14-,18-/m1/s1
• InChIKey: MFPSEGDNHFHMPI-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[2-(pyridin-2-ylsulfanyl)acetyl]-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[2-(pyridin-2-ylsulfanyl)acetyl]-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-[(pyridin-2-ylthio)acetyl]octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.386771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7341059
• LogD (pH = 7.4): -0.73129433
• Log P: -0.73125833
• 摩尔折射率: 101.784 cm^3
• 极化性: 39.186256 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.51
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3