1-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 696186
• 分子式: C14H22N2OS
• 平均质量: 266.40228
• 单一同位素质量: 266.14528433
• SMILES: N1(C[C@@H]([C@H](C1)N)C(C)C)C(=O)CCc1cscc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)C(=O)CCc1ccsc1)C
• InChI: InChI=1S/C14H22N2OS/c1-10(2)12-7-16(8-13(12)15)14(17)4-3-11-5-6-18-9-11/h5-6,9-10,12-13H,3-4,7-8,15H2,1-2H3/t12-,13+/m1/s1
• InChIKey: CTKQFVHXCVLBIK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: (3R*,4S*)-4-isopropyl-1-[3-(3-thienyl)propanoyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1405457
• LogD (pH = 7.4): -0.13682123
• Log P: 1.8385437
• 摩尔折射率: 74.7704 cm^3
• 极化性: 29.396671 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.04
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4