1-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-amido)cyclopentane-1-carboxylic acid

• ChemBase编号: 678140
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(C(=O)NC2(C(=O)O)CCCC2)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C17H22N2O3/c1-19-11-13-7-3-2-6-12(13)10-14(19)15(20)18-17(16(21)22)8-4-5-9-17/h2-3,6-7,14H,4-5,8-11H2,1H3,(H,18,20)(H,21,22)
• InChIKey: KJAGOUCUWPUHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-amido)cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-amido)cyclopentane-1-carboxylic acid
• 别名: 1-{[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]amino}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.562995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.489409
• LogD (pH = 7.4): -0.99361765
• Log P: -0.4864019
• 摩尔折射率: 82.9967 cm^3
• 极化性: 32.375523 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.4
• LOG S: -2.6
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3