[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3,5-dichloropyridin-4-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 575176
• 分子式: C18H27Cl2N3O
• 平均质量: 372.33248
• 单一同位素质量: 371.15311786
• SMILES: c1(CN2C[C@H]([C@H](C2)CO)CN2CCCCCC2)c(Cl)cncc1Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C18H27Cl2N3O/c19-17-7-21-8-18(20)16(17)12-23-10-14(15(11-23)13-24)9-22-5-3-1-2-4-6-22/h7-8,14-15,24H,1-6,9-13H2/t14-,15-/m1/s1
• InChIKey: CYPZPDPPMBOECN-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3,5-dichloropyridin-4-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3,5-dichloropyridin-4-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(3,5-dichloropyridin-4-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7008513
• LogD (pH = 7.4): -0.5906384
• Log P: 2.2542403
• 摩尔折射率: 100.6672 cm^3
• 极化性: 39.3676 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.25
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5