1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 650579
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C21H32N4O/c1-16-3-2-4-18(13-16)24-11-9-23(10-12-24)8-7-21(26)25-14-19(17-5-6-17)20(22)15-25/h2-4,13,17,19-20H,5-12,14-15,22H2,1H3/t19-,20+/m1/s1
• InChIKey: GKRSJMLMCRJQCD-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-1-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8622017
• LogD (pH = 7.4): -1.0850871
• Log P: 1.6956397
• 摩尔折射率: 106.2577 cm^3
• 极化性: 41.096104 Å^3
• 极化表面积: 52.81 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.64
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 5