(1R,5R)-6-(cyclopropylmethyl)-3-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 685320
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H26N4O2/c25-20(19-7-6-18(26-19)14-24-9-1-8-21-24)23-12-16-4-5-17(13-23)22(11-16)10-15-2-3-15/h1,6-9,15-17H,2-5,10-14H2/t16-,17-/m1/s1
• InChIKey: NZFRLEHXFIQYSI-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-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): -1.4394113
• LogD (pH = 7.4): 0.259265
• Log P: 1.6016022
• 摩尔折射率: 110.5277 cm^3
• 极化性: 37.80546 Å^3
• 极化表面积: 54.51 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.13
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5