2-[(3R,4S)-3-cyclobutaneamido-4-cyclopropylpyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 600436
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(c2c(C(=O)O)ccc(n2)C)C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CCC1)N[C@H]1CN(C[C@@H]1C1CC1)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-11-5-8-14(19(24)25)17(20-11)22-9-15(12-6-7-12)16(10-22)21-18(23)13-3-2-4-13/h5,8,12-13,15-16H,2-4,6-7,9-10H2,1H3,(H,21,23)(H,24,25)/t15-,16+/m1/s1
• InChIKey: DJAJPKBSXJOGEM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-cyclobutaneamido-4-cyclopropylpyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[(3R,4S)-3-cyclobutaneamido-4-cyclopropylpyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-{(3R*,4S*)-3-[(cyclobutylcarbonyl)amino]-4-cyclopropyl-1-pyrrolidinyl}-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6512296
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.06304911
• LogD (pH = 7.4): -0.32947704
• Log P: 0.069596924
• 摩尔折射率: 94.2151 cm^3
• 极化性: 35.81399 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.4
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5