(1S,6R)-3-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 497747
• 分子式: C20H29ClN4O
• 平均质量: 376.92346
• 单一同位素质量: 376.20298925
• SMILES: C1(=O)N(C[C@H]2N[C@@H](C1)CC2)CCCN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)CCCN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C20H29ClN4O/c21-16-3-1-4-19(13-16)24-11-9-23(10-12-24)7-2-8-25-15-18-6-5-17(22-18)14-20(25)26/h1,3-4,13,17-18,22H,2,5-12,14-15H2/t17-,18+/m1/s1
• InChIKey: QQKCNZMGQATIAD-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.539953
• LogD (pH = 7.4): -1.222017
• Log P: 1.9372225
• 摩尔折射率: 106.2433 cm^3
• 极化性: 41.18925 Å^3
• 极化表面积: 38.82 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: 2.71
• LOG S: -4.26
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5