(3R,4S)-4-cyclopropyl-1-(2-methyl-1,3-benzothiazole-5-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 597496
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H19N3OS/c1-9-18-14-6-11(4-5-15(14)21-9)16(20)19-7-12(10-2-3-10)13(17)8-19/h4-6,10,12-13H,2-3,7-8,17H2,1H3/t12-,13+/m1/s1
• InChIKey: GIDDTXLUPMWEDQ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(2-methyl-1,3-benzothiazole-5-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(2-methyl-1,3-benzothiazole-5-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5462141
• LogD (pH = 7.4): -0.5415463
• Log P: 1.4329324
• 摩尔折射率: 82.7214 cm^3
• 极化性: 33.172073 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.0
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 2