2-[(2-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 830161
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2c(NCC(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C19H22N2O3/c22-17(23)11-20-16-4-2-1-3-14(16)18(24)21-10-12-9-13-5-6-15(12)19(13)7-8-19/h1-6,12-13,15,20H,7-11H2,(H,21,24)(H,22,23)/t12-,13-,15-/m1/s1
• InChIKey: KOYJBHRQULPFAT-UMVBOHGHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[2-({[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8392715
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5249718
• LogD (pH = 7.4): -1.0534016
• Log P: 2.1897693
• 摩尔折射率: 93.0886 cm^3
• 极化性: 34.495827 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 2.81
• LOG S: -3.98
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6