[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 846439
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1oc(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(o1)C
• InChI: InChI=1S/C18H31N3O2/c1-15-4-5-18(23-15)13-21-11-16(17(12-21)14-22)10-20-7-3-6-19(2)8-9-20/h4-5,16-17,22H,3,6-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: BKPQIHHTKAADSB-IAGOWNOFSA-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-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-2-furyl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.1463027
• LogD (pH = 7.4): -3.2153893
• Log P: 0.13577574
• 摩尔折射率: 94.9276 cm^3
• 极化性: 36.636406 Å^3
• 极化表面积: 43.09 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: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -0.93
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 5