1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 723364
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(C(=O)CCn2cncc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CCn1ccnc1
• InChI: InChI=1S/C18H31N5O2/c1-20-5-2-6-21(10-9-20)11-16-12-23(13-17(16)14-24)18(25)3-7-22-8-4-19-15-22/h4,8,15-17,24H,2-3,5-7,9-14H2,1H3/t16-,17-/m1/s1
• InChIKey: BUYXEJQOQSPGNG-IAGOWNOFSA-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]-3-(1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-(imidazol-1-yl)propan-1-one
• 别名: {(3R*,4R*)-1-[3-(1H-imidazol-1-yl)propanoyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.776088
• LogD (pH = 7.4): -3.771568
• Log P: -1.6048174
• 摩尔折射率: 99.0954 cm^3
• 极化性: 38.195976 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.3
• LOG S: -1.95
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6