(4aS,8aR)-6-(pyrazin-2-yl)-1-(1,3-thiazol-4-ylmethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 382425
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: [C@@]12([C@H](N(Cc3ncsc3)CCC2)CCN(C1)c1nccnc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN([C@@H]2CCN(C1)c1cnccn1)Cc1cscn1
• InChI: InChI=1S/C17H21N5O2S/c23-16(24)17-3-1-6-21(9-13-10-25-12-20-13)14(17)2-7-22(11-17)15-8-18-4-5-19-15/h4-5,8,10,12,14H,1-3,6-7,9,11H2,(H,23,24)/t14-,17+/m1/s1
• InChIKey: CSWAFPSWXNRMMJ-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(pyrazin-2-yl)-1-(1,3-thiazol-4-ylmethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-(pyrazin-2-yl)-1-(1,3-thiazol-4-ylmethyl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-(2-pyrazinyl)-1-(1,3-thiazol-4-ylmethyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• LogD (pH = 5.5): -1.8419671
• LogD (pH = 7.4): -1.9749005
• Log P: -1.8446424
• 摩尔折射率: 94.5821 cm^3
• 极化性: 36.10104 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.225074
• 质子受体: 7
• 质子供体: 1

Provided by Chembridge

• Log P: 0.49
• LOG S: -4.31
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1