(1R,3S)-3-[({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]cyclopentane-1-carboxylic acid

• ChemBase编号: 699015
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C16H23N3O3/c1-11-17-6-7-19(11)10-16(4-5-16)9-18-14(20)12-2-3-13(8-12)15(21)22/h6-7,12-13H,2-5,8-10H2,1H3,(H,18,20)(H,21,22)/t12-,13+/m0/s1
• InChIKey: UBBIZKJBVWLVPJ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-[({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)amino]carbonyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.347961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.59952754
• LogD (pH = 7.4): -0.93814456
• Log P: -0.62479734
• 摩尔折射率: 80.4074 cm^3
• 极化性: 31.31548 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.27
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6