(1S,5R)-3-[(3E)-4-methylhex-3-en-1-yl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 583791
• 分子式: C20H31N3
• 平均质量: 313.48024
• 单一同位素质量: 313.25179801
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CC/C=C(/CC)\C)Cc1ncccc1
• Canonical SMILES: CC/C(=C/CCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)/C
• InChI: InChI=1S/C20H31N3/c1-3-17(2)7-6-12-22-13-18-9-10-20(16-22)23(14-18)15-19-8-4-5-11-21-19/h4-5,7-8,11,18,20H,3,6,9-10,12-16H2,1-2H3/b17-7+/t18-,20+/m0/s1
• InChIKey: TVRXTQSGNAJQPA-AQHIEUNDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3E)-4-methylhex-3-en-1-yl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(3E)-4-methylhex-3-en-1-yl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3E)-4-methyl-3-hexen-1-yl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.088122524
• LogD (pH = 7.4): 1.8009826
• Log P: 3.2901237
• 摩尔折射率: 98.2673 cm^3
• 极化性: 38.460773 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -2.56
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6