[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 734953
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C20H32N4O3/c1-22-7-4-8-23(10-9-22)11-15-12-24(13-16(15)14-25)20(26)19-17-5-2-3-6-18(17)27-21-19/h15-16,25H,2-14H2,1H3/t15-,16-/m1/s1
• InChIKey: PZFZWHRHBHOOHZ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.398098
• LogD (pH = 7.4): -1.8196528
• Log P: 0.19930702
• 摩尔折射率: 106.2998 cm^3
• 极化性: 39.976444 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.46
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4