(3R,4S)-4-cyclopropyl-1-[4-(diethylamino)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 817094
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(=O)c2ccc(N(CC)CC)cc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1)CC
• InChI: InChI=1S/C18H27N3O/c1-3-20(4-2)15-9-7-14(8-10-15)18(22)21-11-16(13-5-6-13)17(19)12-21/h7-10,13,16-17H,3-6,11-12,19H2,1-2H3/t16-,17+/m1/s1
• InChIKey: BAMGFORGUOYWLS-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[4-(diethylamino)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[4-(diethylamino)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[4-(diethylamino)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0151708
• LogD (pH = 7.4): 0.01646773
• Log P: 1.9913015
• 摩尔折射率: 91.1358 cm^3
• 极化性: 34.626522 Å^3
• 极化表面积: 49.57 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: 2
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.1
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5