1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propan-1-one

• ChemBase编号: 513982
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C19H26N4O/c1-11-3-6-16-19(12(11)2)22-17(21-16)7-8-18(24)23-9-14(13-4-5-13)15(20)10-23/h3,6,13-15H,4-5,7-10,20H2,1-2H3,(H,21,22)/t14-,15+/m1/s1
• InChIKey: YTVHDLZOKGKOLA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-1-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 12.600338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8635151
• LogD (pH = 7.4): -0.22357352
• Log P: 1.7730873
• 摩尔折射率: 94.2807 cm^3
• 极化性: 37.8752 Å^3
• 极化表面积: 75.01 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: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.56
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4