(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-amine

• ChemBase编号: 493472
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(c2cc(C(=O)N3CCCC3)ccn2)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)c1nccc(c1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C19H28N4O/c1-21(2)17-13-23(12-16(17)14-5-6-14)18-11-15(7-8-20-18)19(24)22-9-3-4-10-22/h7-8,11,14,16-17H,3-6,9-10,12-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: FBUPAJZPQZOBRW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-N,N-dimethyl-1-[4-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4720154
• LogD (pH = 7.4): -0.07355418
• Log P: 1.8758965
• 摩尔折射率: 97.4055 cm^3
• 极化性: 36.681416 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 0.38
• LOG S: -1.92
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4