2-(3-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-2-methyl-1H-indol-1-yl)acetic acid

• ChemBase编号: 686156
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: n1(c(c(c2c1cccc2)CN1C[C@H]2[C@](CC1)(O)CCCC2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(C)c(c2c1cccc2)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C21H28N2O3/c1-15-18(17-7-2-3-8-19(17)23(15)14-20(24)25)13-22-11-10-21(26)9-5-4-6-16(21)12-22/h2-3,7-8,16,26H,4-6,9-14H2,1H3,(H,24,25)/t16-,21-/m0/s1
• InChIKey: QFIQTCSOGDFKDW-KKSFZXQISA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-2-methyl-1H-indol-1-yl)acetic acid
• IUPAC传统名: (3-{[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]methyl}-2-methylindol-1-yl)acetic acid
• 别名: (3-{[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]methyl}-2-methyl-1H-indol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.060813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24741243
• LogD (pH = 7.4): -0.23592207
• Log P: -0.23544508
• 摩尔折射率: 101.9199 cm^3
• 极化性: 40.587715 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -6.1
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 4