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

• ChemBase编号: 498242
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: N1(c2cc(C(=O)N3CCN(CC3)C)ccn2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C18H27N5O/c1-21-6-8-22(9-7-21)18(24)14-4-5-20-17(10-14)23-11-15(13-2-3-13)16(19)12-23/h4-5,10,13,15-16H,2-3,6-9,11-12,19H2,1H3/t15-,16+/m1/s1
• InChIKey: GTMWZWQJWCIECK-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{4-[(4-methylpiperazin-1-yl)carbonyl]pyridin-2-yl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8516502
• LogD (pH = 7.4): -1.9598236
• Log P: 0.50159025
• 摩尔折射率: 95.8453 cm^3
• 极化性: 36.367935 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.33
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3