1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase编号: 679323
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CN(Cc1ccccn1)C
• InChI: InChI=1S/C21H35N5O2/c1-23-8-5-9-25(11-10-23)12-18-13-26(14-19(18)17-27)21(28)16-24(2)15-20-6-3-4-7-22-20/h3-4,6-7,18-19,27H,5,8-17H2,1-2H3/t18-,19-/m1/s1
• InChIKey: VKHQGVFGFHKGHT-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[N-methyl-N-(pyridin-2-ylmethyl)glycyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.3291335
• LogD (pH = 7.4): -3.2540474
• Log P: -1.14184
• 摩尔折射率: 112.4081 cm^3
• 极化性: 43.842182 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.61
• LOG S: -1.53
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 7